4-[5-(4-hydroxyphenyl)(3,3,6,6-2H4)piperazin-2-yl]phenol

• ChemBase ID: 162320
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C1(NCC(NC1)c1ccc(cc1)O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C1NCC(NC1)c1ccc(cc1)O
• InChI: InChI=1S/C16H18N2O2/c19-13-5-1-11(2-6-13)15-9-18-16(10-17-15)12-3-7-14(20)8-4-12/h1-8,15-20H,9-10H2
• InChIKey: FPPBMXVCCCEYJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(4-hydroxyphenyl)(3,3,6,6-^2H₄)piperazin-2-yl]phenol
• IUPAC Traditional name: 4-[5-(4-hydroxyphenyl)(3,3,6,6-^2H₄)piperazin-2-yl]phenol
• Synonyms: 4,4'-(2,5-Piperazinediyl)diphenol-d4 Dihydrochloride; 2,5-Bis(4-hydroxyphenyl)piperazine-d4 Dihydrochloride

Database IDs

• PubChem SID: 162256455
• PubChem CID: 71314082

CALCULATED PROPERTIES

• Acid pKa: 9.312001
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.81147796
• LogD (pH = 7.4): 0.7504052
• Log P: 1.7504551
• Molar Refractivity: 77.9762 cm^3
• Polarizability: 30.821527 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B447352

Labelled 4,4'-(2,5-Piperazinediyl)diphenol. β-Chlorophenethylamine derivatives and their conversion into halogen-free compounds.

REFERENCES

• Bretschneider, H., et al.: Monatshefte fuer Chemie, 78, 82 (1948)